1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone

C20H25NO2S — CID 55352174

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone
SMILESCc1ccc(OCCSCC(=O)c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C20H25NO2S/c1-14-4-8-18(9-5-14)23-10-11-24-13-20(22)19-12-15(2)21(16(19)3)17-6-7-17/h4-5,8-9,12,17H,6-7,10-11,13H2,1-3H3
InChIKeyJMFMRWMQPZULQY-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.74
Rot. Bonds8

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone (PubChem CID 55352174) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone
PubChem CID55352174
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone
SMILESCc1ccc(OCCSCC(=O)c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C20H25NO2S/c1-14-4-8-18(9-5-14)23-10-11-24-13-20(22)19-12-15(2)21(16(19)3)17-6-7-17/h4-5,8-9,12,17H,6-7,10-11,13H2,1-3H3
InChIKeyJMFMRWMQPZULQY-UHFFFAOYSA-N
XLogP4.74
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone (CID 55352174) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone is Cc1ccc(OCCSCC(=O)c2cc(C)n(C3CC3)c2C)cc1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone?
The InChIKey is JMFMRWMQPZULQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-14-4-8-18(9-5-14)23-10-11-24-13-20(22)19-12-15(2)21(16(19)3)17-6-7-17/h4-5,8-9,12,17H,6-7,10-11,13H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone has a molecular weight of 343.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]ethanone is sourced from PubChem (CID 55352174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).